REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3i55_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.853 175.800 0.089 0.000 0.967 10 F CA 0.000 58.072 58.000 0.119 0.000 1.383 10 F CB 0.000 39.075 39.000 0.124 0.000 1.145 11 H N 2.126 120.429 119.070 -1.278 0.000 2.437 11 H HA -0.186 4.370 4.556 -0.000 0.000 0.296 11 H C 1.520 176.636 175.328 -0.354 0.000 1.121 11 H CA 2.220 57.774 56.048 -0.823 0.000 1.255 11 H CB -0.851 28.292 29.762 -1.031 0.000 1.366 11 H HN 0.785 nan 8.280 nan 0.000 0.512 12 E N 0.235 119.775 120.200 -1.101 0.000 2.028 12 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 12 E C 1.745 178.171 176.600 -0.290 0.000 0.988 12 E CA 0.846 56.833 56.400 -0.688 0.000 0.799 12 E CB 0.148 29.484 29.700 -0.607 0.000 0.755 12 E HN 0.280 nan 8.360 nan 0.000 0.447 13 M N 0.386 119.879 119.600 -0.179 0.000 2.659 13 M HA 0.036 4.516 4.480 -0.000 0.000 0.243 13 M C 1.406 177.690 176.300 -0.027 0.000 1.111 13 M CA 0.785 56.054 55.300 -0.052 0.000 1.070 13 M CB -0.166 32.448 32.600 0.023 0.000 1.525 13 M HN 0.073 nan 8.290 nan 0.000 0.517 14 R N 0.628 121.072 120.500 -0.093 0.000 2.287 14 R HA 0.115 4.455 4.340 -0.000 0.000 0.197 14 R C 0.187 176.394 176.300 -0.154 0.000 0.900 14 R CA 0.099 56.133 56.100 -0.111 0.000 1.052 14 R CB 0.292 30.562 30.300 -0.050 0.000 1.117 14 R HN 0.562 nan 8.270 nan 0.000 0.568 15 E N 3.409 123.517 120.200 -0.152 0.000 2.415 15 E HA 0.119 4.469 4.350 -0.000 0.000 0.260 15 E C -2.292 174.174 176.600 -0.224 0.000 1.016 15 E CA -1.794 54.523 56.400 -0.139 0.000 0.924 15 E CB 0.030 29.681 29.700 -0.082 0.000 0.961 15 E HN -0.077 nan 8.360 nan 0.000 0.459 16 P HA -0.094 nan 4.420 nan 0.000 0.273 16 P C -0.587 176.238 177.300 -0.792 0.000 1.248 16 P CA 0.284 62.996 63.100 -0.647 0.000 0.817 16 P CB 0.352 31.507 31.700 -0.909 0.000 0.995 17 R N -2.001 118.051 120.500 -0.745 0.000 3.012 17 R HA 0.453 4.793 4.340 -0.000 0.000 0.287 17 R C -1.731 174.455 176.300 -0.190 0.000 0.990 17 R CA -0.819 55.056 56.100 -0.375 0.000 0.839 17 R CB 0.015 30.227 30.300 -0.147 0.000 1.317 17 R HN 0.165 nan 8.270 nan 0.000 0.518 18 I N 1.138 121.705 120.570 -0.006 0.000 2.359 18 I HA 0.243 4.413 4.170 -0.000 0.000 0.294 18 I C 0.931 177.034 176.117 -0.023 0.000 0.987 18 I CA -0.401 60.907 61.300 0.012 0.000 1.225 18 I CB 1.855 39.917 38.000 0.103 0.000 1.366 18 I HN 0.874 nan 8.210 nan 0.000 0.466 19 E N 5.895 126.055 120.200 -0.066 0.000 2.201 19 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 19 E C -0.098 176.486 176.600 -0.027 0.000 0.957 19 E CA 0.415 56.783 56.400 -0.053 0.000 0.858 19 E CB 0.619 30.259 29.700 -0.100 0.000 0.816 19 E HN 0.661 nan 8.360 nan 0.000 0.475 20 K N -0.774 119.601 120.400 -0.040 0.000 2.572 20 K HA 0.395 4.715 4.320 -0.000 0.000 0.263 20 K C -1.553 175.014 176.600 -0.055 0.000 0.932 20 K CA -0.862 55.402 56.287 -0.038 0.000 0.838 20 K CB 2.151 34.628 32.500 -0.038 0.000 1.366 20 K HN -0.138 nan 8.250 nan 0.000 0.425 21 V N 2.377 122.259 119.914 -0.054 0.000 2.349 21 V HA 0.275 4.395 4.120 -0.000 0.000 0.284 21 V C -0.581 175.441 176.094 -0.119 0.000 1.014 21 V CA -0.848 61.411 62.300 -0.069 0.000 0.826 21 V CB 1.492 33.324 31.823 0.016 0.000 1.009 21 V HN 0.605 nan 8.190 nan 0.000 0.431 22 V N 5.887 125.723 119.914 -0.131 0.000 2.383 22 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 22 V C 0.137 176.142 176.094 -0.149 0.000 1.036 22 V CA -0.565 61.654 62.300 -0.134 0.000 0.889 22 V CB 1.693 33.448 31.823 -0.113 0.000 0.985 22 V HN 0.727 nan 8.190 nan 0.000 0.459 23 V N 2.995 122.808 119.914 -0.168 0.000 2.370 23 V HA 0.706 4.826 4.120 -0.000 0.000 0.283 23 V C -0.460 175.604 176.094 -0.049 0.000 1.023 23 V CA -0.231 61.972 62.300 -0.160 0.000 0.857 23 V CB 1.285 32.932 31.823 -0.294 0.000 0.985 23 V HN 1.037 nan 8.190 nan 0.000 0.443 24 H N 6.054 125.039 119.070 -0.140 0.000 2.954 24 H HA 0.583 5.139 4.556 -0.000 0.000 0.361 24 H C -1.942 173.330 175.328 -0.094 0.000 1.122 24 H CA -1.227 54.755 56.048 -0.110 0.000 1.217 24 H CB 2.263 31.963 29.762 -0.103 0.000 1.776 24 H HN 0.769 nan 8.280 nan 0.000 0.533 25 M N 3.713 122.829 119.600 -0.806 0.000 2.043 25 M HA 0.289 4.769 4.480 -0.000 0.000 0.322 25 M C 0.501 176.326 176.300 -0.791 0.000 0.962 25 M CA -0.812 54.105 55.300 -0.637 0.000 0.927 25 M CB 1.835 34.256 32.600 -0.299 0.000 1.466 25 M HN 0.766 nan 8.290 nan 0.000 0.412 26 G N 3.913 112.341 108.800 -0.621 0.000 2.394 26 G HA2 0.489 4.449 3.960 -0.000 0.000 0.298 26 G HA3 0.489 4.449 3.960 -0.000 0.000 0.298 26 G C 0.256 175.053 174.900 -0.171 0.000 1.087 26 G CA -0.293 44.669 45.100 -0.229 0.000 1.035 26 G HN 0.791 nan 8.290 nan 0.000 0.420 27 I N 1.834 122.283 120.570 -0.201 0.000 5.146 27 I HA 0.488 4.658 4.170 -0.000 0.000 0.233 27 I C 1.764 177.642 176.117 -0.398 0.000 0.965 27 I CA 0.186 61.328 61.300 -0.262 0.000 1.750 27 I CB 0.372 38.218 38.000 -0.257 0.000 1.492 27 I HN 0.569 nan 8.210 nan 0.000 0.465 28 G N 0.426 108.909 108.800 -0.529 0.000 2.363 28 G HA2 0.064 4.024 3.960 -0.000 0.000 0.213 28 G HA3 0.064 4.024 3.960 -0.000 0.000 0.213 28 G C -0.303 174.262 174.900 -0.558 0.000 1.028 28 G CA -0.067 44.730 45.100 -0.505 0.000 0.822 28 G HN 0.813 nan 8.290 nan 0.000 0.536 36 N N 1.855 120.553 118.700 -0.003 0.000 2.503 36 N HA -0.079 4.661 4.740 -0.000 0.000 0.189 36 N C 1.326 176.828 175.510 -0.015 0.000 1.048 36 N CA 1.667 54.712 53.050 -0.007 0.000 0.905 36 N CB -0.371 38.115 38.487 -0.002 0.000 0.951 36 N HN 0.838 nan 8.380 nan 0.000 0.446 37 A N 0.877 123.683 122.820 -0.023 0.000 2.168 37 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 37 A C 2.048 179.607 177.584 -0.042 0.000 1.152 37 A CA 0.445 52.461 52.037 -0.036 0.000 0.716 37 A CB -0.333 18.634 19.000 -0.055 0.000 0.794 37 A HN 0.376 nan 8.150 nan 0.000 0.465 38 E N 0.781 120.957 120.200 -0.040 0.000 2.033 38 E HA -0.242 4.107 4.350 -0.000 0.000 0.199 38 E C 1.209 177.789 176.600 -0.034 0.000 1.011 38 E CA 1.328 57.703 56.400 -0.041 0.000 0.815 38 E CB -0.386 29.294 29.700 -0.034 0.000 0.755 38 E HN 0.605 nan 8.360 nan 0.000 0.451 39 D N 1.200 121.585 120.400 -0.025 0.000 2.412 39 D HA -0.266 4.374 4.640 -0.000 0.000 0.191 39 D C 2.228 178.518 176.300 -0.016 0.000 1.019 39 D CA 2.117 56.106 54.000 -0.018 0.000 0.866 39 D CB -0.776 40.016 40.800 -0.012 0.000 0.966 39 D HN 0.392 nan 8.370 nan 0.000 0.459 40 I N -1.030 119.531 120.570 -0.015 0.000 2.194 40 I HA -0.267 3.903 4.170 -0.000 0.000 0.246 40 I C 2.589 178.700 176.117 -0.009 0.000 1.093 40 I CA 1.440 62.735 61.300 -0.007 0.000 1.355 40 I CB -0.675 37.322 38.000 -0.005 0.000 1.046 40 I HN -0.025 nan 8.210 nan 0.000 0.413 41 L N 1.478 122.682 121.223 -0.031 0.000 2.093 41 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 41 L C 2.901 179.739 176.870 -0.052 0.000 1.085 41 L CA 1.359 56.167 54.840 -0.054 0.000 0.755 41 L CB -1.128 40.882 42.059 -0.081 0.000 0.904 41 L HN 0.431 nan 8.230 nan 0.000 0.435 42 G N -0.320 108.457 108.800 -0.038 0.000 2.432 42 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 42 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 42 G C 1.437 176.328 174.900 -0.016 0.000 1.135 42 G CA 0.494 45.575 45.100 -0.032 0.000 0.767 42 G HN 0.414 nan 8.290 nan 0.000 0.550 43 E N -0.317 119.881 120.200 -0.005 0.000 2.033 43 E HA 0.060 4.410 4.350 -0.000 0.000 0.189 43 E C 2.341 178.960 176.600 0.032 0.000 0.979 43 E CA 0.370 56.777 56.400 0.012 0.000 0.802 43 E CB -0.097 29.611 29.700 0.014 0.000 0.763 43 E HN 0.416 nan 8.360 nan 0.000 0.449 44 I N 1.484 122.081 120.570 0.045 0.000 2.394 44 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 44 I C 2.435 178.632 176.117 0.133 0.000 1.136 44 I CA 1.604 62.971 61.300 0.111 0.000 1.425 44 I CB -0.044 38.048 38.000 0.153 0.000 1.079 44 I HN 0.238 nan 8.210 nan 0.000 0.425 45 T N -2.662 111.890 114.554 -0.004 0.000 2.837 45 T HA 0.246 4.596 4.350 -0.000 0.000 0.248 45 T C 1.548 176.242 174.700 -0.010 0.000 1.033 45 T CA 0.781 62.832 62.100 -0.082 0.000 1.150 45 T CB 0.081 68.819 68.868 -0.217 0.000 0.865 45 T HN 0.462 nan 8.240 nan 0.000 0.425 46 G N 1.263 110.052 108.800 -0.018 0.000 2.205 46 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.180 46 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.180 46 G C -0.189 174.700 174.900 -0.017 0.000 1.004 46 G CA 0.006 45.103 45.100 -0.004 0.000 0.670 46 G HN 1.023 nan 8.290 nan 0.000 0.496 47 Q N -0.348 119.431 119.800 -0.035 0.000 2.416 47 Q HA 0.797 5.137 4.340 -0.000 0.000 0.281 47 Q C 0.219 176.193 176.000 -0.042 0.000 1.067 47 Q CA -1.276 54.506 55.803 -0.035 0.000 0.809 47 Q CB 1.232 29.947 28.738 -0.039 0.000 1.418 47 Q HN 0.181 nan 8.270 nan 0.000 0.411 48 M N 2.102 121.682 119.600 -0.034 0.000 2.233 48 M HA 0.124 4.604 4.480 -0.000 0.000 0.307 48 M C -1.902 174.372 176.300 -0.044 0.000 1.026 48 M CA -0.326 54.953 55.300 -0.034 0.000 1.109 48 M CB -0.032 32.552 32.600 -0.027 0.000 1.463 48 M HN 0.619 nan 8.290 nan 0.000 0.436 49 P HA 0.600 nan 4.420 nan 0.000 0.292 49 P C -1.713 175.565 177.300 -0.037 0.000 1.304 49 P CA -0.551 62.521 63.100 -0.048 0.000 0.848 49 P CB 1.482 33.152 31.700 -0.050 0.000 1.260 50 V N -2.098 117.796 119.914 -0.034 0.000 2.733 50 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 50 V C 0.117 176.199 176.094 -0.020 0.000 1.084 50 V CA -1.119 61.166 62.300 -0.025 0.000 0.905 50 V CB 1.755 33.563 31.823 -0.024 0.000 1.010 50 V HN 0.390 nan 8.190 nan 0.000 0.424 51 R N 1.328 121.817 120.500 -0.019 0.000 2.827 51 R HA 0.568 4.908 4.340 -0.000 0.000 0.269 51 R C 0.002 176.297 176.300 -0.008 0.000 1.048 51 R CA -0.030 56.060 56.100 -0.017 0.000 1.173 51 R CB 0.480 30.768 30.300 -0.019 0.000 1.070 51 R HN 0.885 nan 8.270 nan 0.000 0.498 52 T N 2.107 116.658 114.554 -0.005 0.000 2.848 52 T HA 0.421 4.771 4.350 -0.000 0.000 0.285 52 T C 0.123 174.818 174.700 -0.009 0.000 0.995 52 T CA -0.719 61.385 62.100 0.006 0.000 0.970 52 T CB 2.148 71.046 68.868 0.050 0.000 0.976 52 T HN 0.278 nan 8.240 nan 0.000 0.441 53 K N 1.145 121.538 120.400 -0.012 0.000 2.415 53 K HA 0.962 5.282 4.320 -0.000 0.000 0.275 53 K C -0.357 176.233 176.600 -0.017 0.000 1.019 53 K CA -1.027 55.250 56.287 -0.017 0.000 1.173 53 K CB 1.005 33.495 32.500 -0.016 0.000 1.602 53 K HN 0.657 nan 8.250 nan 0.000 0.717 54 A N 0.073 122.883 122.820 -0.017 0.000 2.511 54 A HA 0.535 4.855 4.320 -0.000 0.000 0.293 54 A C -1.841 175.735 177.584 -0.012 0.000 1.098 54 A CA -0.802 51.225 52.037 -0.016 0.000 0.643 54 A CB 1.163 20.152 19.000 -0.017 0.000 1.302 54 A HN 0.488 nan 8.150 nan 0.000 0.446 55 K N 0.181 120.575 120.400 -0.010 0.000 2.435 55 K HA 0.799 5.119 4.320 -0.000 0.000 0.251 55 K C -1.224 175.375 176.600 -0.002 0.000 0.954 55 K CA -0.806 55.478 56.287 -0.006 0.000 0.820 55 K CB 2.209 34.705 32.500 -0.007 0.000 1.292 55 K HN 0.830 nan 8.250 nan 0.000 0.436 56 R N -0.134 120.367 120.500 0.002 0.000 1.005 56 R HA -0.105 4.235 4.340 -0.000 0.000 0.429 56 R C -0.983 175.324 176.300 0.012 0.000 1.360 56 R CA 0.225 56.330 56.100 0.007 0.000 1.140 56 R CB -1.125 29.178 30.300 0.006 0.000 3.349 56 R HN 0.732 nan 8.270 nan 0.000 0.512 57 T N 2.420 116.986 114.554 0.019 0.000 2.918 57 T HA 0.418 4.768 4.350 -0.000 0.000 0.302 57 T C 0.072 174.792 174.700 0.033 0.000 1.045 57 T CA -0.429 61.689 62.100 0.030 0.000 1.114 57 T CB 1.013 69.902 68.868 0.035 0.000 0.965 57 T HN 0.280 nan 8.240 nan 0.000 0.540 58 V N 2.342 122.283 119.914 0.046 0.000 2.483 58 V HA 0.437 4.557 4.120 -0.000 0.000 0.297 58 V C 1.495 177.633 176.094 0.072 0.000 1.027 58 V CA -0.809 61.520 62.300 0.048 0.000 0.855 58 V CB 1.486 33.332 31.823 0.038 0.000 0.995 58 V HN 1.061 nan 8.190 nan 0.000 0.424 59 G N 3.002 111.837 108.800 0.058 0.000 2.517 59 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.222 59 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.222 59 G C 0.740 175.694 174.900 0.089 0.000 1.109 59 G CA 0.958 46.095 45.100 0.062 0.000 0.746 59 G HN 0.953 nan 8.290 nan 0.000 0.576 60 E N -0.135 120.123 120.200 0.095 0.000 2.676 60 E HA 0.147 4.497 4.350 -0.000 0.000 0.318 60 E C 0.201 176.930 176.600 0.215 0.000 1.514 60 E CA -1.007 55.467 56.400 0.123 0.000 1.667 60 E CB -1.211 28.540 29.700 0.085 0.000 1.336 60 E HN 0.413 nan 8.360 nan 0.000 0.492 61 F N 1.163 121.127 119.950 0.023 0.000 2.925 61 F HA -0.277 4.250 4.527 -0.000 0.000 0.239 61 F C -0.665 175.154 175.800 0.031 0.000 1.009 61 F CA 0.313 58.328 58.000 0.025 0.000 0.847 61 F CB -0.445 38.572 39.000 0.029 0.000 0.719 61 F HN 0.348 nan 8.300 nan 0.000 0.826 62 D N 1.470 121.975 120.400 0.176 0.000 3.010 62 D HA 0.226 4.866 4.640 -0.000 0.000 0.347 62 D C 1.320 177.655 176.300 0.059 0.000 1.340 62 D CA 0.067 54.090 54.000 0.038 0.000 0.858 62 D CB -0.006 40.808 40.800 0.023 0.000 1.111 62 D HN 0.487 nan 8.370 nan 0.000 0.482 63 I N -2.222 118.415 120.570 0.111 0.000 2.193 63 I HA 0.108 4.278 4.170 -0.000 0.000 0.240 63 I C 1.322 177.468 176.117 0.047 0.000 1.084 63 I CA 0.071 61.430 61.300 0.098 0.000 1.365 63 I CB -0.177 37.916 38.000 0.154 0.000 1.064 63 I HN -0.107 nan 8.210 nan 0.000 0.410 64 R N 2.653 123.168 120.500 0.025 0.000 2.473 64 R HA -0.106 4.234 4.340 -0.000 0.000 0.315 64 R C 1.245 177.541 176.300 -0.006 0.000 0.972 64 R CA 0.403 56.505 56.100 0.003 0.000 1.047 64 R CB 0.389 30.675 30.300 -0.023 0.000 0.932 64 R HN 0.547 nan 8.270 nan 0.000 0.411 65 E N 3.291 123.492 120.200 0.001 0.000 1.998 65 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 65 E C 0.364 176.957 176.600 -0.011 0.000 1.003 65 E CA 1.260 57.658 56.400 -0.003 0.000 0.829 65 E CB -0.217 29.483 29.700 0.001 0.000 0.777 65 E HN 0.754 nan 8.360 nan 0.000 0.460 66 G N 1.798 110.593 108.800 -0.010 0.000 2.519 66 G HA2 0.249 4.209 3.960 -0.000 0.000 0.306 66 G HA3 0.249 4.209 3.960 -0.000 0.000 0.306 66 G C -1.165 173.725 174.900 -0.017 0.000 0.965 66 G CA 0.075 45.167 45.100 -0.013 0.000 1.291 66 G HN 0.427 nan 8.290 nan 0.000 0.450 67 D N 1.639 122.025 120.400 -0.023 0.000 2.706 67 D HA 0.238 4.878 4.640 -0.000 0.000 0.225 67 D C -3.296 172.984 176.300 -0.033 0.000 1.241 67 D CA -1.849 52.135 54.000 -0.028 0.000 0.784 67 D CB 1.043 41.820 40.800 -0.037 0.000 1.521 67 D HN 0.028 nan 8.370 nan 0.000 0.461 68 P HA 0.133 nan 4.420 nan 0.000 0.259 68 P C 0.219 177.490 177.300 -0.049 0.000 1.163 68 P CA 0.400 63.481 63.100 -0.033 0.000 0.760 68 P CB 0.497 32.181 31.700 -0.026 0.000 0.762 69 I N 1.232 121.768 120.570 -0.057 0.000 4.770 69 I HA 0.316 4.486 4.170 -0.000 0.000 0.327 69 I C 1.070 177.125 176.117 -0.104 0.000 1.271 69 I CA 0.135 61.380 61.300 -0.092 0.000 1.320 69 I CB 0.791 38.749 38.000 -0.070 0.000 1.319 69 I HN 0.479 nan 8.210 nan 0.000 0.462 70 G N 0.785 109.545 108.800 -0.067 0.000 2.554 70 G HA2 0.797 4.757 3.960 -0.000 0.000 0.306 70 G HA3 0.797 4.757 3.960 -0.000 0.000 0.306 70 G C -2.036 172.831 174.900 -0.055 0.000 1.320 70 G CA 0.151 45.194 45.100 -0.095 0.000 0.800 70 G HN 0.170 nan 8.290 nan 0.000 0.481 71 A N -0.776 121.998 122.820 -0.076 0.000 2.583 71 A HA 1.014 5.334 4.320 -0.000 0.000 0.289 71 A C -0.729 176.854 177.584 -0.002 0.000 1.151 71 A CA 0.146 52.163 52.037 -0.034 0.000 0.695 71 A CB 2.113 21.078 19.000 -0.059 0.000 1.290 71 A HN 1.677 nan 8.150 nan 0.000 0.419 72 K N -1.421 118.976 120.400 -0.005 0.000 2.672 72 K HA 0.758 5.078 4.320 -0.000 0.000 0.295 72 K C -2.004 174.566 176.600 -0.050 0.000 1.042 72 K CA -0.817 55.469 56.287 -0.002 0.000 0.869 72 K CB 1.539 34.065 32.500 0.044 0.000 1.541 72 K HN 0.869 nan 8.250 nan 0.000 0.396 73 V N 0.859 120.725 119.914 -0.081 0.000 2.891 73 V HA 0.417 4.537 4.120 -0.000 0.000 0.304 73 V C -1.198 174.825 176.094 -0.120 0.000 1.171 73 V CA -0.520 61.717 62.300 -0.105 0.000 0.943 73 V CB 2.212 33.949 31.823 -0.143 0.000 1.037 73 V HN 0.963 nan 8.190 nan 0.000 0.427 74 T N 2.964 117.462 114.554 -0.094 0.000 2.756 74 T HA 0.784 5.134 4.350 -0.000 0.000 0.290 74 T C -0.670 173.981 174.700 -0.083 0.000 0.985 74 T CA -0.499 61.550 62.100 -0.085 0.000 0.955 74 T CB 0.818 69.653 68.868 -0.056 0.000 0.930 74 T HN 0.385 nan 8.240 nan 0.000 0.451 75 L N 3.685 124.853 121.223 -0.092 0.000 2.295 75 L HA 0.619 4.959 4.340 -0.000 0.000 0.285 75 L C 0.610 177.465 176.870 -0.025 0.000 1.035 75 L CA -0.872 53.929 54.840 -0.065 0.000 0.806 75 L CB 1.357 43.366 42.059 -0.084 0.000 1.214 75 L HN 0.557 nan 8.230 nan 0.000 0.426 76 R N 2.693 123.188 120.500 -0.009 0.000 2.628 76 R HA 0.414 4.754 4.340 -0.000 0.000 0.288 76 R C -0.824 175.486 176.300 0.016 0.000 0.980 76 R CA -0.741 55.362 56.100 0.004 0.000 0.891 76 R CB 2.031 32.331 30.300 0.001 0.000 1.188 76 R HN 0.747 nan 8.270 nan 0.000 0.450 77 D N 1.117 121.532 120.400 0.025 0.000 3.775 77 D HA -0.266 4.374 4.640 -0.000 0.000 0.161 77 D C 0.830 177.153 176.300 0.037 0.000 1.031 77 D CA 1.468 55.486 54.000 0.030 0.000 1.081 77 D CB -0.212 40.601 40.800 0.022 0.000 0.557 77 D HN 0.680 nan 8.370 nan 0.000 0.607 78 E N 0.287 120.506 120.200 0.031 0.000 2.013 78 E HA -0.199 4.151 4.350 -0.000 0.000 0.202 78 E C 2.207 178.835 176.600 0.046 0.000 1.018 78 E CA 1.627 58.047 56.400 0.034 0.000 0.834 78 E CB -0.221 29.494 29.700 0.025 0.000 0.770 78 E HN 0.370 nan 8.360 nan 0.000 0.459 79 M N 0.271 119.893 119.600 0.037 0.000 2.201 79 M HA -0.293 4.187 4.480 -0.000 0.000 0.251 79 M C 2.258 178.601 176.300 0.072 0.000 1.090 79 M CA 1.712 57.037 55.300 0.041 0.000 1.063 79 M CB -1.116 31.490 32.600 0.010 0.000 1.360 79 M HN 0.207 nan 8.290 nan 0.000 0.401 80 A N -0.300 122.564 122.820 0.073 0.000 1.844 80 A HA -0.089 4.231 4.320 -0.000 0.000 0.212 80 A C 2.016 179.703 177.584 0.171 0.000 1.221 80 A CA 1.150 53.257 52.037 0.115 0.000 0.607 80 A CB -0.604 18.441 19.000 0.076 0.000 0.878 80 A HN 0.485 nan 8.150 nan 0.000 0.451 81 E N 0.068 120.333 120.200 0.109 0.000 2.035 81 E HA -0.272 4.078 4.350 -0.000 0.000 0.204 81 E C 1.923 178.562 176.600 0.064 0.000 1.025 81 E CA 1.773 58.219 56.400 0.078 0.000 0.835 81 E CB -0.338 29.385 29.700 0.039 0.000 0.764 81 E HN 0.684 nan 8.360 nan 0.000 0.457 82 E N -0.225 120.011 120.200 0.060 0.000 2.169 82 E HA -0.255 4.095 4.350 -0.000 0.000 0.202 82 E C 1.848 178.493 176.600 0.075 0.000 1.016 82 E CA 1.424 57.853 56.400 0.047 0.000 0.817 82 E CB -0.267 29.468 29.700 0.057 0.000 0.736 82 E HN 0.252 nan 8.360 nan 0.000 0.462 83 F N 0.681 120.635 119.950 0.006 0.000 2.206 83 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 83 F C 1.788 177.609 175.800 0.035 0.000 1.090 83 F CA 0.914 58.923 58.000 0.016 0.000 1.323 83 F CB 0.012 39.020 39.000 0.014 0.000 1.028 83 F HN -0.097 nan 8.300 nan 0.000 0.492 84 L N 0.059 121.263 121.223 -0.033 0.000 2.093 84 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 84 L C 2.507 179.293 176.870 -0.139 0.000 1.085 84 L CA 1.174 55.965 54.840 -0.083 0.000 0.755 84 L CB -0.819 41.296 42.059 0.094 0.000 0.904 84 L HN 0.189 nan 8.230 nan 0.000 0.435 85 Q N -0.459 119.268 119.800 -0.122 0.000 2.173 85 Q HA -0.245 4.095 4.340 -0.000 0.000 0.208 85 Q C 2.083 178.000 176.000 -0.138 0.000 0.989 85 Q CA 2.328 58.046 55.803 -0.142 0.000 0.872 85 Q CB -0.283 28.375 28.738 -0.135 0.000 0.909 85 Q HN 0.678 nan 8.270 nan 0.000 0.420 86 T N -2.493 111.949 114.554 -0.188 0.000 3.033 86 T HA 0.262 4.612 4.350 -0.000 0.000 0.248 86 T C 1.988 176.548 174.700 -0.233 0.000 1.040 86 T CA 0.461 62.451 62.100 -0.184 0.000 1.133 86 T CB -0.114 68.647 68.868 -0.178 0.000 0.895 86 T HN 0.241 nan 8.240 nan 0.000 0.465 87 A N 2.423 124.990 122.820 -0.421 0.000 1.845 87 A HA 0.101 4.421 4.320 -0.000 0.000 0.215 87 A C 2.375 179.942 177.584 -0.030 0.000 1.195 87 A CA 1.474 53.305 52.037 -0.344 0.000 0.616 87 A CB -1.161 17.457 19.000 -0.638 0.000 0.832 87 A HN 0.479 nan 8.150 nan 0.000 0.443 88 L N -0.451 120.755 121.223 -0.028 0.000 1.997 88 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 88 L C -0.243 176.572 176.870 -0.091 0.000 1.074 88 L CA 2.016 56.824 54.840 -0.053 0.000 0.763 88 L CB -1.850 40.185 42.059 -0.040 0.000 0.890 88 L HN 0.247 nan 8.230 nan 0.000 0.434 89 P HA -0.194 nan 4.420 nan 0.000 0.216 89 P C 1.727 179.003 177.300 -0.039 0.000 1.153 89 P CA 1.367 64.438 63.100 -0.049 0.000 0.858 89 P CB -0.048 31.631 31.700 -0.036 0.000 0.789 90 L N -2.478 118.733 121.223 -0.020 0.000 2.642 90 L HA 0.015 4.355 4.340 -0.000 0.000 0.236 90 L C 0.998 177.891 176.870 0.037 0.000 1.169 90 L CA 0.033 54.883 54.840 0.018 0.000 0.851 90 L CB -0.863 41.223 42.059 0.045 0.000 0.968 90 L HN -0.039 nan 8.230 nan 0.000 0.453 91 A N -0.095 122.704 122.820 -0.035 0.000 2.435 91 A HA 0.547 4.867 4.320 -0.000 0.000 0.304 91 A C -0.544 176.951 177.584 -0.148 0.000 1.064 91 A CA -0.567 51.416 52.037 -0.090 0.000 0.727 91 A CB 1.060 19.879 19.000 -0.302 0.000 1.284 91 A HN 0.169 nan 8.150 nan 0.000 0.415 92 E N 2.035 122.176 120.200 -0.099 0.000 2.035 92 E HA 0.354 4.704 4.350 -0.000 0.000 0.271 92 E C -0.889 175.644 176.600 -0.112 0.000 0.953 92 E CA -0.206 56.142 56.400 -0.087 0.000 0.777 92 E CB 0.797 30.475 29.700 -0.036 0.000 1.104 92 E HN 0.543 nan 8.360 nan 0.000 0.408 93 L N 2.307 123.436 121.223 -0.158 0.000 2.426 93 L HA 0.400 4.740 4.340 -0.000 0.000 0.271 93 L C 0.395 177.242 176.870 -0.038 0.000 1.169 93 L CA -0.138 54.609 54.840 -0.156 0.000 0.836 93 L CB 0.522 42.460 42.059 -0.202 0.000 1.112 93 L HN 0.501 nan 8.230 nan 0.000 0.465 94 A N 2.038 124.866 122.820 0.015 0.000 2.486 94 A HA 0.619 4.939 4.320 -0.000 0.000 0.289 94 A C 0.592 178.292 177.584 0.194 0.000 1.176 94 A CA -0.406 51.675 52.037 0.073 0.000 0.757 94 A CB 1.327 20.357 19.000 0.049 0.000 1.337 94 A HN 0.698 nan 8.150 nan 0.000 0.423 95 T N 0.886 115.530 114.554 0.151 0.000 2.698 95 T HA -0.093 4.257 4.350 -0.000 0.000 0.260 95 T C 1.909 176.746 174.700 0.229 0.000 1.044 95 T CA 2.162 64.370 62.100 0.180 0.000 1.149 95 T CB -0.479 68.430 68.868 0.070 0.000 0.864 95 T HN 1.120 nan 8.240 nan 0.000 0.419 96 S N 1.400 117.184 115.700 0.139 0.000 2.711 96 S HA -0.019 4.451 4.470 -0.000 0.000 0.237 96 S C 1.266 175.941 174.600 0.126 0.000 0.971 96 S CA 0.448 58.720 58.200 0.120 0.000 0.964 96 S CB -0.521 62.726 63.200 0.077 0.000 0.775 96 S HN 0.483 nan 8.310 nan 0.000 0.540 97 Q N -0.189 119.704 119.800 0.154 0.000 2.188 97 Q HA 0.371 4.711 4.340 -0.000 0.000 0.212 97 Q C -1.112 174.854 176.000 -0.057 0.000 0.846 97 Q CA -0.146 55.686 55.803 0.049 0.000 0.989 97 Q CB 0.350 29.073 28.738 -0.024 0.000 1.114 97 Q HN 0.574 nan 8.270 nan 0.000 0.488 98 F N 0.051 120.065 119.950 0.106 0.000 2.538 98 F HA 0.284 4.811 4.527 -0.000 0.000 0.325 98 F C 0.287 176.151 175.800 0.107 0.000 1.066 98 F CA -1.171 56.908 58.000 0.132 0.000 0.946 98 F CB 1.437 40.488 39.000 0.086 0.000 1.199 98 F HN -0.165 nan 8.300 nan 0.000 0.473 99 D N 0.887 121.473 120.400 0.309 0.000 2.175 99 D HA 0.155 4.795 4.640 -0.000 0.000 0.248 99 D C 0.366 176.773 176.300 0.179 0.000 1.047 99 D CA -0.276 53.837 54.000 0.188 0.000 0.883 99 D CB 1.386 42.266 40.800 0.133 0.000 1.180 99 D HN 0.475 nan 8.370 nan 0.000 0.438 100 D N 0.980 121.451 120.400 0.119 0.000 2.315 100 D HA -0.103 4.537 4.640 -0.000 0.000 0.211 100 D C 0.873 177.223 176.300 0.083 0.000 0.977 100 D CA 1.213 55.267 54.000 0.090 0.000 0.894 100 D CB 0.079 40.918 40.800 0.066 0.000 0.910 100 D HN 0.338 nan 8.370 nan 0.000 0.490 101 T N -0.937 113.670 114.554 0.090 0.000 3.186 101 T HA 0.402 4.752 4.350 -0.000 0.000 0.257 101 T C 1.128 175.877 174.700 0.082 0.000 1.029 101 T CA 0.166 62.309 62.100 0.071 0.000 0.916 101 T CB 0.538 69.442 68.868 0.060 0.000 1.041 101 T HN 0.254 nan 8.240 nan 0.000 0.562 102 G N 2.266 111.154 108.800 0.146 0.000 2.291 102 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.271 102 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.271 102 G C -0.512 174.557 174.900 0.282 0.000 1.099 102 G CA -0.662 44.569 45.100 0.219 0.000 0.919 102 G HN 0.528 nan 8.290 nan 0.000 0.496 103 N N -0.737 118.136 118.700 0.288 0.000 2.262 103 N HA 0.847 5.587 4.740 -0.000 0.000 0.295 103 N C -0.468 175.157 175.510 0.192 0.000 1.161 103 N CA -0.597 52.559 53.050 0.176 0.000 0.767 103 N CB 1.669 40.174 38.487 0.030 0.000 1.499 103 N HN 0.503 nan 8.380 nan 0.000 0.476 104 F N -1.788 118.114 119.950 -0.079 0.000 2.591 104 F HA 0.806 5.333 4.527 -0.000 0.000 0.309 104 F C -0.432 175.364 175.800 -0.008 0.000 1.098 104 F CA -0.947 56.918 58.000 -0.225 0.000 0.937 104 F CB 1.751 40.325 39.000 -0.711 0.000 1.250 104 F HN 0.306 nan 8.300 nan 0.000 0.447 105 S N 3.123 118.891 115.700 0.114 0.000 2.526 105 S HA 0.875 5.345 4.470 -0.000 0.000 0.293 105 S C -1.463 173.300 174.600 0.272 0.000 1.092 105 S CA -0.562 57.685 58.200 0.078 0.000 0.980 105 S CB 1.000 64.183 63.200 -0.028 0.000 1.048 105 S HN 0.844 nan 8.310 nan 0.000 0.483 106 F N 1.154 121.123 119.950 0.031 0.000 2.588 106 F HA 0.890 5.417 4.527 -0.000 0.000 0.318 106 F C -0.097 175.730 175.800 0.045 0.000 1.155 106 F CA -0.492 57.535 58.000 0.046 0.000 0.967 106 F CB 1.104 40.148 39.000 0.073 0.000 1.236 106 F HN 0.846 nan 8.300 nan 0.000 0.455 129 D N 3.531 123.888 120.400 -0.073 0.000 2.253 129 D HA 0.637 5.277 4.640 -0.000 0.000 0.249 129 D C -0.743 175.429 176.300 -0.213 0.000 1.049 129 D CA -0.112 53.814 54.000 -0.123 0.000 0.929 129 D CB 2.880 43.676 40.800 -0.008 0.000 1.176 129 D HN 0.237 nan 8.370 nan 0.000 0.437 130 V N 1.647 121.292 119.914 -0.447 0.000 2.567 130 V HA 0.279 4.399 4.120 -0.000 0.000 0.298 130 V C -0.239 175.541 176.094 -0.523 0.000 1.047 130 V CA -0.598 61.415 62.300 -0.478 0.000 0.880 130 V CB 1.973 33.448 31.823 -0.580 0.000 1.009 130 V HN 0.566 nan 8.190 nan 0.000 0.429 131 T N 3.355 117.731 114.554 -0.296 0.000 2.932 131 T HA 0.808 5.158 4.350 -0.000 0.000 0.289 131 T C -0.621 173.885 174.700 -0.324 0.000 1.039 131 T CA -0.766 61.155 62.100 -0.298 0.000 1.024 131 T CB 2.360 71.099 68.868 -0.215 0.000 1.090 131 T HN 0.327 nan 8.240 nan 0.000 0.496 132 V N 2.511 122.109 119.914 -0.526 0.000 2.577 132 V HA 0.456 4.576 4.120 -0.000 0.000 0.303 132 V C -0.382 175.534 176.094 -0.296 0.000 1.042 132 V CA -1.023 61.008 62.300 -0.448 0.000 0.872 132 V CB 1.826 33.231 31.823 -0.697 0.000 0.998 132 V HN 0.904 nan 8.190 nan 0.000 0.423 133 N N 5.558 124.163 118.700 -0.159 0.000 2.439 133 N HA 0.485 5.225 4.740 -0.000 0.000 0.249 133 N C -1.198 174.245 175.510 -0.112 0.000 1.003 133 N CA -0.253 52.724 53.050 -0.121 0.000 0.942 133 N CB 1.009 39.429 38.487 -0.112 0.000 1.115 133 N HN 0.629 nan 8.380 nan 0.000 0.505 134 L N 2.692 123.863 121.223 -0.085 0.000 2.331 134 L HA 0.737 5.077 4.340 -0.000 0.000 0.275 134 L C -0.155 176.588 176.870 -0.212 0.000 1.022 134 L CA -0.902 53.877 54.840 -0.102 0.000 0.812 134 L CB 1.967 44.041 42.059 0.024 0.000 1.257 134 L HN 0.182 nan 8.230 nan 0.000 0.435 135 V N 1.946 121.692 119.914 -0.281 0.000 3.155 135 V HA 0.293 4.413 4.120 -0.000 0.000 0.272 135 V C -0.940 175.000 176.094 -0.257 0.000 1.639 135 V CA -0.711 61.398 62.300 -0.320 0.000 1.006 135 V CB 2.581 34.025 31.823 -0.632 0.000 1.244 135 V HN 0.758 nan 8.190 nan 0.000 0.458 136 R N 4.758 125.137 120.500 -0.201 0.000 2.679 136 R HA 0.227 4.567 4.340 -0.000 0.000 0.268 136 R C -1.684 174.604 176.300 -0.019 0.000 1.044 136 R CA -0.611 55.383 56.100 -0.178 0.000 1.105 136 R CB 0.224 30.300 30.300 -0.374 0.000 0.989 136 R HN 0.577 nan 8.270 nan 0.000 0.447 137 P HA -0.280 nan 4.420 nan 0.000 0.227 137 P C 0.462 177.840 177.300 0.131 0.000 0.791 137 P CA 1.730 64.864 63.100 0.057 0.000 1.075 137 P CB -0.191 31.540 31.700 0.052 0.000 0.728 138 G N -1.961 106.942 108.800 0.172 0.000 2.819 138 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.272 138 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.272 138 G C 0.346 175.356 174.900 0.183 0.000 0.701 138 G CA -0.034 45.146 45.100 0.134 0.000 2.095 138 G HN 0.278 nan 8.290 nan 0.000 0.577 139 Y N 1.152 121.477 120.300 0.042 0.000 2.476 139 Y HA 0.084 4.634 4.550 -0.000 0.000 0.283 139 Y C 2.592 178.501 175.900 0.015 0.000 1.109 139 Y CA 0.374 58.495 58.100 0.034 0.000 1.246 139 Y CB 0.104 38.575 38.460 0.020 0.000 1.068 139 Y HN 0.423 nan 8.280 nan 0.000 0.552 140 R N -0.054 120.476 120.500 0.051 0.000 2.139 140 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 140 R C 1.584 177.826 176.300 -0.096 0.000 1.145 140 R CA 1.847 57.931 56.100 -0.026 0.000 0.976 140 R CB -0.599 29.709 30.300 0.013 0.000 0.866 140 R HN 0.281 nan 8.270 nan 0.000 0.449 141 V N 0.847 120.709 119.914 -0.086 0.000 2.439 141 V HA -0.277 3.843 4.120 -0.000 0.000 0.253 141 V C 2.380 178.390 176.094 -0.140 0.000 1.074 141 V CA 2.065 64.309 62.300 -0.093 0.000 1.076 141 V CB -0.731 31.047 31.823 -0.076 0.000 0.664 141 V HN 0.611 nan 8.190 nan 0.000 0.461 142 A N -1.391 121.279 122.820 -0.249 0.000 2.063 142 A HA 0.082 4.402 4.320 -0.000 0.000 0.211 142 A C 2.100 179.534 177.584 -0.250 0.000 1.177 142 A CA 0.327 52.196 52.037 -0.279 0.000 0.759 142 A CB -0.041 18.703 19.000 -0.425 0.000 0.857 142 A HN 0.345 nan 8.150 nan 0.000 0.468 143 K N 0.713 120.957 120.400 -0.260 0.000 2.379 143 K HA 0.043 4.363 4.320 -0.000 0.000 0.194 143 K C 1.066 177.617 176.600 -0.082 0.000 1.031 143 K CA 0.165 56.362 56.287 -0.149 0.000 1.037 143 K CB -0.077 32.361 32.500 -0.103 0.000 0.824 143 K HN 0.776 nan 8.250 nan 0.000 0.516 144 R N 0.673 121.126 120.500 -0.078 0.000 2.783 144 R HA 0.097 4.437 4.340 -0.000 0.000 0.276 144 R C 0.055 176.328 176.300 -0.045 0.000 1.223 144 R CA -0.054 56.017 56.100 -0.049 0.000 1.173 144 R CB 0.279 30.553 30.300 -0.043 0.000 1.157 144 R HN -0.263 nan 8.270 nan 0.000 0.600 145 D N -0.228 120.152 120.400 -0.033 0.000 2.527 145 D HA 0.044 4.684 4.640 -0.000 0.000 0.249 145 D C -0.190 176.092 176.300 -0.029 0.000 1.029 145 D CA 0.852 54.834 54.000 -0.029 0.000 0.951 145 D CB -0.032 40.755 40.800 -0.022 0.000 1.093 145 D HN 0.366 nan 8.370 nan 0.000 0.464 146 K N 1.279 121.665 120.400 -0.025 0.000 2.447 146 K HA 0.347 4.667 4.320 -0.000 0.000 0.281 146 K C 0.336 176.919 176.600 -0.027 0.000 1.031 146 K CA 0.356 56.629 56.287 -0.023 0.000 1.019 146 K CB 0.542 33.031 32.500 -0.019 0.000 0.918 146 K HN 0.154 nan 8.250 nan 0.000 0.476 147 A N 2.212 125.017 122.820 -0.026 0.000 2.550 147 A HA -0.216 4.104 4.320 -0.000 0.000 0.298 147 A C 0.660 178.223 177.584 -0.036 0.000 1.485 147 A CA 0.904 52.925 52.037 -0.028 0.000 0.780 147 A CB -2.161 16.825 19.000 -0.024 0.000 1.045 147 A HN 0.828 nan 8.150 nan 0.000 0.423 148 S N -1.205 114.470 115.700 -0.042 0.000 2.606 148 S HA 0.688 5.158 4.470 -0.000 0.000 0.257 148 S C 0.160 174.728 174.600 -0.055 0.000 1.327 148 S CA 0.451 58.617 58.200 -0.056 0.000 0.984 148 S CB 1.126 64.287 63.200 -0.065 0.000 0.941 148 S HN 1.226 nan 8.310 nan 0.000 0.576 149 R N -0.578 119.881 120.500 -0.069 0.000 2.663 149 R HA 0.513 4.853 4.340 -0.000 0.000 0.267 149 R C -1.023 175.235 176.300 -0.070 0.000 1.038 149 R CA -0.193 55.872 56.100 -0.059 0.000 0.886 149 R CB 2.020 32.289 30.300 -0.050 0.000 1.249 149 R HN 0.822 nan 8.270 nan 0.000 0.463 150 S N 2.650 118.321 115.700 -0.048 0.000 2.584 150 S HA 0.458 4.928 4.470 -0.000 0.000 0.273 150 S C 0.023 174.612 174.600 -0.019 0.000 1.311 150 S CA -0.611 57.565 58.200 -0.040 0.000 1.034 150 S CB 0.359 63.549 63.200 -0.017 0.000 0.939 150 S HN 0.391 nan 8.310 nan 0.000 0.513 151 I N 5.099 125.674 120.570 0.008 0.000 2.471 151 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 151 I C -1.991 174.170 176.117 0.073 0.000 1.079 151 I CA -2.585 58.751 61.300 0.060 0.000 1.398 151 I CB -0.073 38.017 38.000 0.151 0.000 1.403 151 I HN 0.448 nan 8.210 nan 0.000 0.530 152 P HA 0.012 nan 4.420 nan 0.000 0.264 152 P C 1.205 178.558 177.300 0.089 0.000 1.183 152 P CA 0.156 63.293 63.100 0.062 0.000 0.763 152 P CB 0.361 32.091 31.700 0.050 0.000 0.807 153 T N 0.751 115.344 114.554 0.065 0.000 2.792 153 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 153 T C 1.235 175.977 174.700 0.070 0.000 1.059 153 T CA 1.546 63.683 62.100 0.062 0.000 1.136 153 T CB -0.494 68.402 68.868 0.045 0.000 0.846 153 T HN 0.270 nan 8.240 nan 0.000 0.489 154 K N 0.588 121.038 120.400 0.082 0.000 2.007 154 K HA 0.038 4.358 4.320 -0.000 0.000 0.206 154 K C 2.226 178.893 176.600 0.113 0.000 1.047 154 K CA 1.379 57.719 56.287 0.088 0.000 0.937 154 K CB -0.863 31.692 32.500 0.093 0.000 0.718 154 K HN 0.452 nan 8.250 nan 0.000 0.438 155 H N 0.670 119.762 119.070 0.037 0.000 2.563 155 H HA 0.113 4.669 4.556 -0.000 0.000 0.272 155 H C -0.236 175.119 175.328 0.044 0.000 1.005 155 H CA 0.290 56.362 56.048 0.040 0.000 1.171 155 H CB 0.211 30.000 29.762 0.046 0.000 1.351 155 H HN -0.102 nan 8.280 nan 0.000 0.602 156 R N 0.784 121.335 120.500 0.084 0.000 2.490 156 R HA 0.074 4.414 4.340 -0.000 0.000 0.280 156 R C -0.223 176.071 176.300 -0.010 0.000 1.077 156 R CA -0.691 55.440 56.100 0.051 0.000 1.065 156 R CB 0.482 30.823 30.300 0.068 0.000 1.003 156 R HN 0.175 nan 8.270 nan 0.000 0.470 157 L N 2.731 123.935 121.223 -0.031 0.000 2.467 157 L HA 0.085 4.425 4.340 -0.000 0.000 0.270 157 L C -0.369 176.498 176.870 -0.005 0.000 1.205 157 L CA 0.349 55.162 54.840 -0.046 0.000 0.828 157 L CB 0.403 42.425 42.059 -0.062 0.000 1.101 157 L HN 0.530 nan 8.230 nan 0.000 0.479 158 N N 3.800 122.495 118.700 -0.009 0.000 2.384 158 N HA 0.501 5.241 4.740 -0.000 0.000 0.301 158 N C -2.178 173.329 175.510 -0.005 0.000 1.133 158 N CA -1.371 51.679 53.050 0.001 0.000 0.853 158 N CB 0.915 39.396 38.487 -0.009 0.000 1.241 158 N HN 0.326 nan 8.380 nan 0.000 0.502 159 P HA -0.228 nan 4.420 nan 0.000 0.215 159 P C 0.711 177.891 177.300 -0.200 0.000 1.157 159 P CA 1.754 64.816 63.100 -0.063 0.000 0.874 159 P CB 0.162 31.843 31.700 -0.031 0.000 0.790 160 A N 0.153 122.893 122.820 -0.133 0.000 1.834 160 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 160 A C 2.132 179.652 177.584 -0.107 0.000 1.203 160 A CA 2.201 54.157 52.037 -0.134 0.000 0.621 160 A CB -1.671 17.284 19.000 -0.075 0.000 0.841 160 A HN 0.125 nan 8.150 nan 0.000 0.446 161 D N -0.161 120.207 120.400 -0.054 0.000 2.280 161 D HA -0.146 4.494 4.640 -0.000 0.000 0.206 161 D C 2.068 178.376 176.300 0.013 0.000 0.988 161 D CA 1.361 55.350 54.000 -0.018 0.000 0.886 161 D CB -0.109 40.677 40.800 -0.022 0.000 0.914 161 D HN 0.477 nan 8.370 nan 0.000 0.473 162 A N 0.611 123.420 122.820 -0.018 0.000 1.843 162 A HA -0.084 4.236 4.320 -0.000 0.000 0.213 162 A C 2.576 180.163 177.584 0.005 0.000 1.202 162 A CA 0.849 52.924 52.037 0.063 0.000 0.607 162 A CB -0.762 18.302 19.000 0.108 0.000 0.847 162 A HN 0.104 nan 8.150 nan 0.000 0.445 163 V N 0.501 120.238 119.914 -0.295 0.000 2.278 163 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 163 V C 3.000 179.025 176.094 -0.115 0.000 1.062 163 V CA 2.208 64.302 62.300 -0.342 0.000 1.038 163 V CB -1.684 29.870 31.823 -0.448 0.000 0.646 163 V HN 0.639 nan 8.190 nan 0.000 0.447 164 A N 0.267 123.047 122.820 -0.066 0.000 1.837 164 A HA -0.300 4.020 4.320 -0.000 0.000 0.216 164 A C 2.094 179.702 177.584 0.040 0.000 1.210 164 A CA 2.386 54.417 52.037 -0.010 0.000 0.632 164 A CB -1.066 17.942 19.000 0.014 0.000 0.843 164 A HN 0.528 nan 8.150 nan 0.000 0.448 165 F N 0.854 120.788 119.950 -0.028 0.000 2.048 165 F HA -0.307 4.220 4.527 -0.000 0.000 0.296 165 F C 2.030 177.841 175.800 0.019 0.000 1.109 165 F CA 2.291 60.291 58.000 0.001 0.000 1.214 165 F CB -0.543 38.464 39.000 0.012 0.000 0.963 165 F HN 0.264 nan 8.300 nan 0.000 0.491 166 I N 0.171 120.720 120.570 -0.034 0.000 2.076 166 I HA -0.333 3.837 4.170 -0.000 0.000 0.237 166 I C 2.530 178.549 176.117 -0.163 0.000 1.059 166 I CA 2.016 63.234 61.300 -0.136 0.000 1.317 166 I CB -0.945 37.084 38.000 0.048 0.000 1.037 166 I HN 0.270 nan 8.210 nan 0.000 0.398 167 E N 0.622 120.762 120.200 -0.100 0.000 2.136 167 E HA -0.305 4.045 4.350 -0.000 0.000 0.202 167 E C 1.741 178.285 176.600 -0.093 0.000 1.019 167 E CA 1.622 57.968 56.400 -0.089 0.000 0.819 167 E CB -0.097 29.555 29.700 -0.080 0.000 0.739 167 E HN 0.280 nan 8.360 nan 0.000 0.458 168 S N -0.305 115.324 115.700 -0.118 0.000 3.110 168 S HA -0.015 4.455 4.470 -0.000 0.000 0.253 168 S C -0.545 173.983 174.600 -0.119 0.000 1.074 168 S CA 0.522 58.656 58.200 -0.110 0.000 1.201 168 S CB -0.329 62.814 63.200 -0.096 0.000 0.889 168 S HN 0.180 nan 8.310 nan 0.000 0.490 169 T N 2.002 116.520 114.554 -0.061 0.000 4.205 169 T HA 0.220 4.570 4.350 -0.000 0.000 0.219 169 T C -1.516 173.388 174.700 0.340 0.000 0.975 169 T CA -0.459 61.701 62.100 0.100 0.000 1.484 169 T CB -0.223 68.546 68.868 -0.165 0.000 0.805 169 T HN 0.308 nan 8.240 nan 0.000 0.616 170 Y N 0.934 121.170 120.300 -0.107 0.000 3.202 170 Y HA -0.093 4.457 4.550 -0.000 0.000 0.188 170 Y C 0.154 176.003 175.900 -0.086 0.000 1.761 170 Y CA 0.303 58.353 58.100 -0.084 0.000 1.315 170 Y CB -2.286 36.130 38.460 -0.073 0.000 1.545 170 Y HN 0.896 nan 8.280 nan 0.000 0.463 171 D N -3.374 117.032 120.400 0.010 0.000 3.105 171 D HA 0.565 5.205 4.640 -0.000 0.000 0.297 171 D C -1.354 174.914 176.300 -0.053 0.000 1.148 171 D CA -0.837 53.146 54.000 -0.028 0.000 0.721 171 D CB 0.508 41.284 40.800 -0.041 0.000 1.295 171 D HN 0.061 nan 8.370 nan 0.000 0.457 172 V N 0.057 119.936 119.914 -0.059 0.000 2.994 172 V HA 0.582 4.702 4.120 -0.000 0.000 0.318 172 V C 1.031 177.088 176.094 -0.061 0.000 1.085 172 V CA -0.333 61.932 62.300 -0.059 0.000 0.998 172 V CB 1.291 33.084 31.823 -0.050 0.000 1.063 172 V HN 0.848 nan 8.190 nan 0.000 0.447 173 E N 1.148 121.314 120.200 -0.057 0.000 3.227 173 E HA 0.390 4.740 4.350 -0.000 0.000 0.455 173 E C 0.070 176.651 176.600 -0.032 0.000 0.292 173 E CA -0.262 56.106 56.400 -0.053 0.000 2.635 173 E CB -0.257 29.399 29.700 -0.073 0.000 2.232 173 E HN 0.272 nan 8.360 nan 0.000 0.443 174 V N 0.000 119.895 119.914 -0.032 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 174 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556